Thermoelectric properties of hydrogenated Sn2Bi monolayer under mechanical strain: a DFT approach

2020 ◽  
Vol 22 (40) ◽  
pp. 23246-23257
Author(s):  
Mohammad Ali Mohebpour ◽  
Sahar Izadi Vishkayi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Mechanical Strain ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Theory Calculation

We performed a density functional theory calculation combined with the semiclassical Boltzmann transport equation to investigate the thermoelectric properties of the stabilized Sn2Bi monolayer.

Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

2018 ◽  
Vol 20 (45) ◽  
pp. 28575-28582 ◽  
Author(s):  
Bhagwati Prasad Bahuguna ◽  
L. K. Saini ◽  
Rajesh O. Sharma ◽  
Brajesh Tiwari
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Hybrid Functional ◽  
Functional Theory

We have investigated the structural, electronic and thermoelectric properties of GaS, GaSe and GaTe monolayers based on the first-principles approach by using density functional theory and the semi-classical Boltzmann transport equation.

The first-principles and BTE investigation of phonon transport in 1T-TiSe2

2021 ◽  
Author(s):  
Zhao-Liang Wang ◽  
Guofu Chen ◽  
Xiaoliang Zhang ◽  
Dawei Tang
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
First Principles ◽  
Density Functional ◽  
Boltzmann Transport Equation ◽  
Phonon Transport ◽  
Boltzmann Transport ◽  
Functional Theory

Through the first-principles density functional theory and the phonon Boltzmann transport equation, we investigated the phonon transport characteristics inside 1T-TiSe2.

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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